(2E)-3-[4-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 253025
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: S1(=O)(=O)N(c2ccc(/C=C/C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C12H13NO4S/c14-12(15)7-4-10-2-5-11(6-3-10)13-8-1-9-18(13,16)17/h2-7H,1,8-9H2,(H,14,15)/b7-4+
• InChIKey: BSJXBECDACDIBZ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(1,1-dioxidoisothiazolidin-2-yl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD09802038
• PubChem SID: 164308935
• PubChem CID: 25323490

CALCULATED PROPERTIES

• Acid pKa: 3.5349271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1845461
• LogD (pH = 7.4): -2.591132
• Log P: 0.77352554
• Molar Refractivity: 67.66 cm^3
• Polarizability: 26.34755 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%